3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid

C14H16O5 — CID 118265009

IUPAC3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)CC[C@@H]2CCC(O)O2)c1
InChIInChI=1S/C14H16O5/c15-12(6-4-11-5-7-13(16)19-11)9-2-1-3-10(8-9)14(17)18/h1-3,8,11,13,16H,4-7H2,(H,17,18)/t11-,13?/m1/s1
InChIKeyXIKSIIUMYDQJPV-JTDNENJMSA-N
MW264.28 g/mol
LogP1.85
Rot. Bonds5

About 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid

3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid (PubChem CID 118265009) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid
PubChem CID118265009
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)CC[C@@H]2CCC(O)O2)c1
InChIInChI=1S/C14H16O5/c15-12(6-4-11-5-7-13(16)19-11)9-2-1-3-10(8-9)14(17)18/h1-3,8,11,13,16H,4-7H2,(H,17,18)/t11-,13?/m1/s1
InChIKeyXIKSIIUMYDQJPV-JTDNENJMSA-N
XLogP1.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid?
The IUPAC name of 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid (CID 118265009) is 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid?
The canonical SMILES for 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid is O=C(O)c1cccc(C(=O)CC[C@@H]2CCC(O)O2)c1.
What is the InChIKey of 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid?
The InChIKey is XIKSIIUMYDQJPV-JTDNENJMSA-N. The full InChI is InChI=1S/C14H16O5/c15-12(6-4-11-5-7-13(16)19-11)9-2-1-3-10(8-9)14(17)18/h1-3,8,11,13,16H,4-7H2,(H,17,18)/t11-,13?/m1/s1.
What are the key properties of 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid?
3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-5-hydroxyoxolan-2-yl]propanoyl]benzoic acid is sourced from PubChem (CID 118265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).